Molecule card · MolClass #21735

3328

3328: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21735
InChIKey: DWIWLBLXPKNHIR-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OCC(=O)Nc2ccc(cc2)C(=O)N3CCOCC3
Standard InChI: InChI=1S/C20H22N4O4/c21-19(22)15-2-1-3-17(12-15)28-13-18(25)23-16-6-4-14(5-7-16)20(26)24-8-10-27-11-9-24/h1-7,12H,8-11,13H2,(H3,21,22)(H,23,25)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]N3CCOCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.432; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3328